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M9S : Summary

Code

M9S

One-letter code

X

Molecule name

5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1-{[(2S)-pyrrolidin-2-yl]methyl}-1H-indole

Systematic names

ProgramVersionName
ACDLabs 12.01 5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1-{[(2S)-pyrrolidin-2-yl]methyl}-1H-indole
OpenEye OEToolkits 2.0.7 5-(1-pyrrolidin-1-ylcyclohexyl)-2-[1-[[(2~{S})-pyrrolidin-2-yl]methyl]indol-5-yl]-1,3-thiazole

Formula

C26 H34 N4 S

Formal charge

0

Molecular weight

434.64 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N1(CCCC1)C2(CCCCC2)c6sc(c3cc5c(cc3)n(CC4CCCN4)cc5)nc6
SMILES CACTVS 3.385 C1CCC(CC1)(N2CCCC2)c3sc(nc3)c4ccc5n(C[CH]6CCCN6)ccc5c4
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(ccn2CC3CCCN3)cc1c4ncc(s4)C5(CCCCC5)N6CCCC6
Canonical SMILES CACTVS 3.385 C1CCC(CC1)(N2CCCC2)c3sc(nc3)c4ccc5n(C[C@@H]6CCCN6)ccc5c4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(ccn2C[C@@H]3CCCN3)cc1c4ncc(s4)C5(CCCCC5)N6CCCC6

IUPAC InChI

InChI=1S/C26H34N4S/c1-2-11-26(12-3-1,30-14-4-5-15-30)24-18-28-25(31-24)21-8-9-23-20(17-21)10-16-29(23)19-22-7-6-13-27-22/h8-10,16-18,22,27H,1-7,11-15,19H2/t22-/m0/s1

IUPAC InChI key

QJVRHGDUROHLPF-QFIPXVFZSA-N
M9S

wwPDB Information

Atom count

65 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-03-28

Last modified at

2019-07-26

Status

Released

Obsoleted

Not Assigned